ergo
integrator.h File Reference
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "functionals.h"

Go to the source code of this file.

Classes

struct  DftIntegratorBl_
 

Namespaces

 Dft
 

Macros

#define BASBLOCK(grid, isym)   ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt)
 

Typedefs

typedef ergo_real real
 
typedef ergo_long_real long_real
 
typedef struct DftIntegratorBl_ DftIntegratorBl
 
typedef void(* DftBlockCallback) (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)
 

Functions

DftIntegratorBldft_integrator_bl_new (Functional *f, int ndmat, int bllen, int needlondon, const BasisInfoStruct &bis)
 
void dft_integrator_bl_free (DftIntegratorBl *res)
 
real Dft::integrate (int ndmat, const FullMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data)
 
real Dft::integrate (int nDmat, const SparseMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data)
 

Detailed Description

The DFT integrator interface. Pawel Salek.

Macro Definition Documentation

◆ BASBLOCK

#define BASBLOCK (   grid,
  isym 
)    ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt)

Typedef Documentation

◆ DftBlockCallback

typedef void(* DftBlockCallback) (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)

◆ DftIntegratorBl

◆ long_real

◆ real

typedef ergo_real real

Function Documentation

◆ dft_integrator_bl_free()

◆ dft_integrator_bl_new()